N-(2,3-dihydroxypropyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 648864
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)N(CC(O)CO)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC(CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C)O
• InChI: InChI=1S/C23H30N2O3/c1-24(16-21(27)17-26)22(28)23(14-19-10-6-7-11-20(19)15-23)25(2)13-12-18-8-4-3-5-9-18/h3-11,21,26-27H,12-17H2,1-2H3
• InChIKey: NLWXSGBFVZEQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.983002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49303296
• LogD (pH = 7.4): 1.2656912
• Log P: 2.3421967
• 摩尔折射率: 111.6979 cm^3
• 极化性: 43.347073 Å^3
• 极化表面积: 64.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 64.01 Å^2